InChI=1/C12H14Cl2O2/c13-7-1-2-8-16-12(9-15)10-3-5-11(14)6-4-10/h1-6,12,15H,7-9H2/b2-1+

Inherent Properties, Identifiers and References

ChemSpider ID:	4906945
Empirical Formula:	C₁₂H₁₄Cl₂O₂
Molecular Weight:	261.1444
Nominal Mass:	260 Da
Average Mass:	261.1444 Da
Monoisotopic Mass:	260.037085 Da

Systematic Name:

2-{[(2E)-4-chlorobut-2-en-1-yl]oxy}-2-(4-chlorophenyl)ethanol

SMILES:

Clc1ccc(cc1)C(OC/C=C/CCl)CO Copy

InChI:

InChI=1/C12H14Cl2O2/c13-7-1-2-8-16-12(9-15)10-3-5-11(14)6-4-10/h1-6,12,15H,7-9H2/b2-1+ Copy

InChIKey:

LPANEPBTPPCUPJ-OWOJBTEDBC

Std. InChI:

InChI=1S/C12H14Cl2O2/c13-7-1-2-8-16-12(9-15)10-3-5-11(14)6-4-10/h1-6,12,15H,7-9H2/b2-1+ Copy

Std. InChIKey:

LPANEPBTPPCUPJ-OWOJBTEDSA-N

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.21	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.21	ACD/LogD (pH 7.4):	3.21
ACD/BCF (pH 5.5):	162.11	ACD/BCF (pH 7.4):	162.11
ACD/KOC (pH 5.5):	1328.58	ACD/KOC (pH 7.4):	1328.58
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	7	Polar Surface Area:	18.46 Å²
Index of Refraction:	1.555	Molar Refractivity:	67.41 cm³
Molar Volume:	209.8 cm³	Polarizability:	26.72 10^-24cm³
Surface Tension:	43.7 dyne/cm	Density:	1.244 g/cm³
Flash Point:	186.4 °C	Enthalpy of Vaporization:	66.8 kJ/mol
Boiling Point:	384.6 °C at 760 mmHg	Vapour Pressure:	1.33E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-007  (Modified Grain method)
    Subcooled liquid VP: 3.08E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  228.3
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  718.02 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.751E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -7.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1408
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2888
   Biowin6 (MITI Non-Linear Model):   0.0528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1230
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000411 Pa (3.08E-006 mm Hg)
  Log Koa (Koawin est  ): 10.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00731 
       Octanol/air (Koa) model:  0.00252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  0.168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.2836 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  75.0596 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.853 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.710 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.511875 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.023750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.239 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.119 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.11
      Log Koc:  1.974 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.871 (BCF = 7.43)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.227E+005  hours   (2.178E+004 days)
    Half-Life from Model Lake : 5.703E+006  hours   (2.376E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0161          3.47         1000       
   Water     14              900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.246           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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